scholarly journals Synthesis, Single Crystal Structural Investigation, Hirshfeld Surface Analysis, Thermoanalysis and Spectroscopic Study of Two New Cu(II) and Co(II) Transition-Metal Complexes

Crystals ◽  
2021 ◽  
Vol 11 (8) ◽  
pp. 986
Author(s):  
Rim Boubakri ◽  
Mirosław Szybowicz ◽  
Mariola Sadej ◽  
Sarra Soudani ◽  
Frédéric Lefebvre ◽  
...  
Keyword(s):  
Hydrogen Bonds ◽  
Single Crystal ◽  
Organic Ligand ◽  
Free Water ◽  
Pyrimidine Ring ◽  
Water Molecules ◽  
Absorption Bands ◽  
Infrared And Raman Spectroscopy ◽  
Homo And Lumo ◽  
Coordinated Water

Two new complexes, [Cu(dimpyr)2(H2O)2](NO3)2.2H2O (1) and (Hamdimpy)2[CoCl4].H2O (2), with the monodentate ligand 2-amino-6-methylpyrimidin-4-(1H)-one (dimpyr) and the countercation 4-amino-2,6-dimetylpyrimidium (Hamdimpy), respectively, were prepared and characterized by single crystal X-ray diffraction, elemental analysis and IR spectroscopy. In (1), the Cu(II) cation is tetracoordinated, in a square plan fashion, by two nitrogen atoms from the pyrimidine ring of the organic ligand and two oxygen atoms of two coordinated water molecules. In the atomic arrangement, the CuO2N2 square planes are interconnected via the formation of O-H…O hydrogen bonds involving both coordinated and free water molecules and NO3− nitrate anions to form inorganic layers parallel to the (a, b) plane at z = (2n + 1)/4. In (2), the central atom Co(II) is four-coordinated in a distorted tetrahedral fashion by four Cl− ions. The [CoCl4]2− tetrahedra are arranged parallel to the plane (110) at x = (2n + 1)/2 and the organic cations are grafted between them by establishing with them hydrogen bonds of CH…Cl and NH…Cl types. The vibrational absorption bands were identified by infrared and Raman spectroscopy. Intermolecular interactions were investigated via Hirshfeld surfaces and electronic properties such as HOMO and LUMO energies were derived. The two compounds were characterized by thermal analysis to determine their thermal behavior with respect to temperature.

scholarly journals Poly[[diaquabis[μ4-5-nitroisophthalato-κ4O1:O1:O3:O3′]bis[μ3-pyridine-4-carboxylato-κ3O:O′:N]tricobalt(II)] tetrahydrate]

2012 ◽  
Vol 68 (4) ◽  
pp. m451-m452
Author(s):  
Xia Yin ◽  
Jun Fan ◽  
Jingling Xin ◽  
Shengrun Zheng ◽  
Weiguang Zhang
Keyword(s):  
Hydrogen Bonds ◽  
Water Molecule ◽  
Three Dimensional ◽  
Free Water ◽  
Water Molecules ◽  
Two Dimensional ◽  
Lattice Water ◽  
Free Water Molecule ◽  
Carboxylate Groups ◽  
Coordinated Water

The title compound, {[Co3(C6H4NO2)2(C8H3NO6)2(H2O)2]·4H2O}n, exhibits a two-dimensional layer-like structure in which the CoIIions exhibit two kinds of coordination geometries. One nearly octahedral CoIIion with crystallographic inversion symmetry is coordinated to six carboxylate O atoms from four bridging 5-nitroisophthalate (NIPH) ligands and two isonicotinate (IN) anions, while the other type of CoIIion binds with one N atom and one carboxylate O atom from two IN anions, two carboxylate O atoms from two different NIPH anions and one ligated water molecule, displaying a distorted square-pyramidal coordination geometry. Three adjacent CoIIions are bridged by six carboxylate groups from four NIPH ligands and two IN anions to form a linear trinuclear secondary building unit (SBU). Every trinuclear SBU is linked to its nearest neighbours in theabplane, resulting in a two-dimensional layer-like structure perpendicular to thecaxis. Along thea-axis direction neighbouring molecules are connected through carboxylate and pyridyl units of the IN anions, along thebaxis through carboxylate groups of the NIPH ligands. The H atoms of one free water molecule are disordered in the crystal in a 1:1 ratio. Typical O—H...O hydrogen bonds are observed in the lattice, which include the following contacts: (a) between coordinated water molecules and carboxylate O atoms of the NIPH anions, (b) between lattice water molecules and carboxylate O atoms of the NIPH anions, and (c) between coordinated and lattice water molecules. These intermolecular hydrogen bonds connect the two-dimensional layers to form a three-dimensional supramolecular structure.

scholarly journals Crystal structure of poly[diaquabis(μ5-benzene-1,3-dicarboxylato)(N,N-dimethylformamide)cadmium(II)disodium(I)]

2017 ◽  
Vol 73 (11) ◽  
pp. 1599-1602 ◽  
Author(s):  
Matimon Sangsawang ◽  
Kittipong Chainok ◽  
Nanthawat Wannarit
Keyword(s):  
Crystal Structure ◽  
Coordination Polymer ◽  
Hydrogen Bonds ◽  
Three Dimensional ◽  
Water Molecules ◽  
Asymmetric Unit ◽  
Carboxylate Groups ◽  
Benzene Rings ◽  
Coordinated Water ◽  
Coordinate Geometry

The title compound, [CdNa2(C8H4O4)2(C3H7NO)(H2O)2]nor [CdNa2(1,3-bdc)2(DMF)(H2O)2]n, is a new CdII–NaIheterobimetallic coordination polymer. The asymmetric unit consists of one CdIIatom, two NaIatoms, two 1,3-bdc ligands, two coordinated water molecules and one coordinated DMF molecule. The CdIIatom exhibits a seven-coordinate geometry, while the NaIatoms can be considered to be pentacoordinate. The metal ions and their symmetry-related equivalents are connectedviachelating–bridging carboxylate groups of the 1,3-bdc ligands to generate a three-dimensional framework. In the crystal, there are classical O—H...O hydrogen bonds involving the coordinated water molecules and the 1,3-bdc carboxylate groups and π–π stacking between the benzene rings of the 1,3-bdc ligands present within the frameworks.

scholarly journals Crystal structure ofcatena-poly[[[tetraaquairon(II)]-trans-μ-1,2-bis(pyridin-4-yl)ethene-κ2N:N′] bis(p-toluenesulfonate) methanol disolvate]

2017 ◽  
Vol 73 (12) ◽  
pp. 1977-1980
Author(s):  
Volodymyr M. Hiiuk ◽  
Diana D. Barakhty ◽  
Sergiu Shova ◽  
Ruslan A. Polunin ◽  
Il'ya A. Gural'skiy
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Three Dimensional ◽  
Distorted Octahedral Geometry ◽  
Water Molecules ◽  
Supramolecular Network ◽  
Polymeric Complex ◽  
Distorted Octahedral ◽  
Polymeric Chains ◽  
Coordinated Water

In the title polymeric complex, {[Fe(C12H10N2)2(H2O)4](CH3C6H4SO3)2·2CH3OH}n, the FeIIcation, located on an inversion centre, is coordinated by four water molecules in the equatorial positions and two 1,2-bis(pyridin-4-yl)ethene molecules in the axial positions. This results in a distorted octahedral geometry for the [N2O4] coordination polyhedron. The 1,2-bis(pyridin-4-yl)ethene molecules bridge the FeIIcations, forming polymeric chains running along thea-axis direction. Stabilization of the crystal structure is provided by O—H...O hydrogen bonds; these are formed by coordinated water molecules as donors towards the O atoms of the methanol molecules and tosylate anions as acceptors of protons, leading to the formation of a three-dimensional supramolecular network. Weak C—H...O hydrogen bonds are also observed in the crystal.

scholarly journals Spectral, Thermal, Crystal Structure, Hirshfeld Surface Analyses and Biological Activities of New Hydrazinium Dipicolinato Copper(II) Tetrahydrate

2019 ◽  
Vol 31 (8) ◽  
pp. 1755-1761
Author(s):  
K. Naresh ◽  
B.N. Sivasankar
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Single Crystal ◽  
Water Clusters ◽  
Hirshfeld Surface ◽  
Water Molecules ◽  
X Ray ◽  
Biological Studies ◽  
Calf Thymus ◽  
Hydrazinium Cation

A new copper complex of pyridine-2,6-dicarboxylate containing hydrazinium cation, formulated as (N2H5)2[Cu(PDC)2]·4H2O (PDC = pyridine-2,6-dicarboxylate) has been synthesized from copper(II) nitrate, hydrazine hydrate and pyridine-2,6-dicarboxylic acid as a single crystal and characterized by elemental analysis and spectroscopic (IR and UV-visible), thermal (TG/DTG), single crystal X-ray diffraction and biological studies. A six-coordinate complex with a distorted octahedral geometry around Cu(II) ion is proposed and confirmed by X-ray single crystal method. The structure reveals that two pyridine-2,6-dicarboxylate species acting as tridentate ligands and hydrazinium cation present as a counter ion along with non-coordinated four water molecules. The structural units of copper(II) is mutually held by the hydrogen bonds and π···π and C–O···π interactions. The copper(II) complex is connected to one another via O–H···O hydrogen bonds, forming water clusters, which plays an important role in the stabilization of the crystal structure. In the water clusters, the water molecules are trapped by the cooperative association of coordination interactions as well as hydrogen bonds. Both cation and anion interactions and crystal from various types of intermolecular contacts and their importance were explored using Hirshfeld surface analysis. This indicates that O···H/H···O interactions are the superior interactions conforming excessive H-bond in the molecular structure. The interaction of copper(II) complex with calf thymus DNA (CT-DNA) was investigated by electronic absorption spectroscopic technique. The electronic evidence strongly shows that the compound interacts with calf thymus through intercalation with a binding constant of Kb = 5.7 × 104 M–1.

scholarly journals Diaquabis[N-(2-fluorobenzyl)-N-nitrosohydroxylaminato-κ2O,O′]nickel(II)

2014 ◽  
Vol 70 (3) ◽  
pp. m98-m99
Author(s):  
Olga Kovalchukova ◽  
Ali Sheikh Bostanabad ◽  
Adam Stash ◽  
Svetlana Strashnova ◽  
Igor Zyuzin
Keyword(s):  
Hydrogen Bonds ◽  
Organic Ligands ◽  
Water Molecules ◽  
Chelating Ligands ◽  
Two Dimensional ◽  
Organic Species ◽  
Octahedral Environment ◽  
Dimensional Network ◽  
Distorted Octahedral ◽  
Coordinated Water

In the centrosymmetric title compound, [Ni(C7H6FN2O2)2(H2O)2], the NiIIcation is in a slightly distorted octahedral environment and is surrounded by four O atoms from the N—O groups of the organic ligands [Ni—O = 2.0179 (13) and 2.0283 (12) Å], and two water molecules [Ni—O = 2.0967 (14) Å]. TheN-(2-fluorobenzyl)-N-nitrosohydroxylaminate monoanions act as bidentate chelating ligands. In the crystal, the Ni cations in the columns are shifted in such a way that the coordinated water molecules are involved in the formation of hydrogen bonds with the O atoms of the organic species of neighbouring molecules. Thus, a two-dimensional network parallel to (100) is built up by hydrogen-bonded molecules.

Binding of metal ions and water molecules to nucleic acid bases: the influence of water molecule coordination to a metal ion on water–nucleic acid base hydrogen bonds

2019 ◽  
Vol 75 (3) ◽  
pp. 301-309
Author(s):  
Jelena M. Andrić ◽  
Ivana M. Stanković ◽  
Snežana D. Zarić
Keyword(s):  
Nucleic Acid ◽  
Hydrogen Bonds ◽  
Nucleic Acids ◽  
Metal Ions ◽  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Metal Ion ◽  
Water Molecules ◽  
Nucleic Acid Bases ◽  
Coordinated Water

The interactions of nucleic acid bases with non-coordinated and coordinated water molecules were studied by analyzing data in the Protein Data Bank (PDB) and by quantum chemical calculations. The analysis of the data in the crystal structures from the PDB indicates that hydrogen bonds involving oxygen or nitrogen atoms of nucleic acid bases and water molecules are shorter when water is bonded to a metal ion. These results are in agreement with the quantum chemical calculations on geometries and interaction energies of hydrogen bonds; the calculations on model systems show that hydrogen bonds of nucleic acid bases with water bonded to a metal ion are stronger than hydrogen bonds with non-coordinated water. These calculated values are similar to the strength of hydrogen bonds between nucleic acid bases. The results presented in this paper may be relevant to understand the role of water molecules and metal ions in the process of replication and stabilization of nucleic acids and also to understand the possible toxicity of metal ion interactions with nucleic acids.

Poly[diaquadi-μ6-succinato-μ5-succinato-dierbium(III)]

2006 ◽  
Vol 62 (4) ◽  
pp. m738-m740 ◽  
Author(s):  
Gui-Ying Dong ◽  
Guang-Hua Cui ◽  
Jin Lin
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Title Compound ◽  
Three Dimensional ◽  
Water Molecules ◽  
Asymmetric Unit ◽  
Coordination Environment ◽  
Trigonal Prismatic Coordination ◽  
Coordinated Water ◽  
Trigonal Prismatic

In the title compound, [Er2(C4H4O4)3(H2O)2] n , the asymmetric unit consists of two ErIII cations, three succinate anions and two coordinated water molecules. Both ErIII ions are in a tricapped trigonal–prismatic coordination environment. The Er atoms are bridged into a three-dimensional framework by succinate anions, which exhibit anti and gauche conformations with different coordination modes. The crystal structure is stabilized by O—H...O hydrogen bonds [O...O = 2.715 (8)–2.936 (8) Å].

Diaquabis(5-carboxy-2-methyl-1H-imidazole-4-carboxylato-κ2 N 3,O 4)cadmium(II)

2007 ◽  
Vol 63 (3) ◽  
pp. m753-m755 ◽  
Author(s):  
Xu-Liang Nie ◽  
Hui-Liang Wen ◽  
Zi-Sheng Wu ◽  
Da-Bo Liu ◽  
Chong-Bo Liu
Keyword(s):  
Hydrogen Bonds ◽  
Equatorial Plane ◽  
Three Dimensional ◽  
Octahedral Geometry ◽  
Distorted Octahedral Geometry ◽  
Water Molecules ◽  
Supramolecular Framework ◽  
Inversion Center ◽  
Distorted Octahedral ◽  
Coordinated Water

In the title compound, [Cd(C6H7N2O5)2], the Cd atom lies on an inversion center and has a slightly distorted octahedral geometry. The equatorial plane contains two bidentate 5-carboxy-2-methyl-1H-imidazole-4-carboxylate monoanionic ligands. Two coordinated water molecules occupy the axial sites. Intermolecular N—H...O hydrogen bonds link the molecules into chains, which are further connected by intermolecular O—H...O hydrogen bonds, resulting in a three-dimensional supramolecular framework.

Tetraaquabis(3-pyridinecarboxamide-κN)copper(II) bis(2,4,6-trinitrophenolate)

2006 ◽  
Vol 62 (4) ◽  
pp. m822-m823 ◽  
Author(s):  
Ming-Hua Zeng ◽  
Li-Hong Zhu ◽  
Hong Liang ◽  
Seik Weng Ng
Keyword(s):  
Hydrogen Bonds ◽  
Title Compound ◽  
Three Dimensional ◽  
Water Molecules ◽  
Dimensional Network ◽  
Coordinated Water

The Cu atom in the title compound, [Cu(C6H6N2O)2(H2O)4](C6H2N3O7)2, exists in an all trans-O4N2Cu octahedron; the anion interacts indirectly with the cation through the coordinated water molecules. Hydrogen bonds link the cations and anions into a three-dimensional network.

Hexaaquairon(III) perchlorate trihydrate

2006 ◽  
Vol 62 (4) ◽  
pp. i94-i95 ◽  
Author(s):  
Andreas Fischer
Keyword(s):  
Hydrogen Bonds ◽  
Single Crystal ◽  
Crystal Packing ◽  
Water Molecules ◽  
Complex Ions ◽  
Charge Balancing ◽  
Perchlorate Hexahydrate

A single crystal of commercially available `iron(III) perchlorate hexahydrate' has been structurally characterized and shown to be hexaaquairon(III) tris(perchlorate) trihydrate, [Fe(H2O)6](ClO4)3·3H2O. The structure contains [Fe(H2O)6]3+ complex ions, charge-balancing perchlorate ions and three water molecules of crystallization per Fe atom. A network of O—H...O hydrogen bonds helps to stabilize the crystal packing. Fe, Cl and one water O atom occupy special positions with site symmetries \overline{3}, 2, and 2, respectively.

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